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NIH-ZINC06577692

 MMsINC code: MMs02542011
Type: Neutral
Formula: C23H28N4O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ccccc1OC)c1ccc(OC)cc1)c1c(n(nc1C)C)C
InChI:   InChI=1/C23H28N4O5S/c1-16-23(17(2)26(3)25-16)33(29,30)27(19-10-12-20(31-4)13-11-19)15-22(28)24-14-18-8-6-7-9-21(18)32-5/h6-13H,14-15H2,1-5H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=115.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.566 g/mol  logS: -4.12036  SlogP: 3.19144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800596  Sterimol/B1: 3.50176  Sterimol/B2: 4.58985  Sterimol/B3: 6.12707
  Sterimol/B4: 9.00397  Sterimol/L: 16.7375 
 
 Surface and Volume Properties
  Accessible surface: 762.298  Positive charged surface: 532.5  Negative charged surface: 229.798  Volume: 437.5
  Hydrophobic surface: 650.012  Hydrophilic surface: 112.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.